benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate

C18H27N3O4 — CID 6736130

IUPACbenzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate
SMILESCC(=O)NCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O4/c1-15(22)19-12-13-20-17(23)10-6-3-7-11-21-18(24)25-14-16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyDQBXYIBAXSFODU-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.73
Rot. Bonds11

About benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate

benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate (PubChem CID 6736130) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate
PubChem CID6736130
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namebenzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate
SMILESCC(=O)NCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O4/c1-15(22)19-12-13-20-17(23)10-6-3-7-11-21-18(24)25-14-16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyDQBXYIBAXSFODU-UHFFFAOYSA-N
XLogP1.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate (CID 6736130) is benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate is CC(=O)NCCNC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate?
The InChIKey is DQBXYIBAXSFODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-15(22)19-12-13-20-17(23)10-6-3-7-11-21-18(24)25-14-16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate?
benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(2-acetamidoethylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 6736130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).